Information card for entry 7040061

Structure parameters

• Formula: C35 H38 Cl F6 N3 Ni P2
• Calculated formula: C35 H38 Cl F6 N3 Ni P2
• SMILES: c1(ccccc1)[P]1(c2ccccc2)c2ccccc2CN2[C@]3(C)CC[C@@H](C3(C)C)N3C2=[Ni]1([n]1c([C@@H]3C)cccc1)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Mono- and dimeric complexes of an asymmetric heterotopic P,CNHC,pyr ligand.
• Authors of publication: Bouché, Mathilde; Mordan, Michael; Kariuki, Benson M.; Coles, Simon J.; Christensen, Jeppe; Newman, Paul D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 34
• Pages of publication: 13347 - 13360
• a: 10.9383 ± 0.0003 Å
• b: 19.4448 ± 0.0003 Å
• c: 17.0362 ± 0.0004 Å
• α: 90°
• β: 108.045 ± 0.003°
• γ: 90°
• Cell volume: 3445.26 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No